Table 2. MM/PBSA binding-free-energy components (kcal mol−1)a.
| Complex | ΔEvdw | ΔEele | ΔGsolv | ΔGgas | ΔGtotal |
|---|---|---|---|---|---|
| Callitrisic acid/CA IX | −32.61 ± 1.18 | −7.22 ± 0.99 | 19.25 ± 0.23 | −39.83 ± 1.84 | −20.58 ± 1.86 |
| Levopimaric acid/CA IX | −24.73 ± 1.49 | 0.42 ± 1.11 | 7.96 ± 0.84 | −24.31 ± 2.08 | −16.35 ± 2.14 |
| Palustric acid/CA IX | −20.59 ± 1.45 | −3.68 ± 1.11 | 11.29 ± 0.24 | −24.27 ± 2.04 | −12.98 ± 2.05 |
| Pimaric acid/CA IX | −14.53 ± 0.35 | −1.70 ± 0.84 | 8.09 ± 0.78 | −16.23 ± 1.32 | −8.14 ± 1.53 |
a
Values are means ± SD over 2500 frames (20 ps spacing) extracted from 150–200 ns.